builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
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"build_date": "2025-03-20 14:41:04.990370+00:00",
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} | 2 | [
"Co",
"Sc"
] | 2 | {
"Sc": 1,
"Co": 1
} | {
"Sc": 1,
"Co": 1
} | ScCo | AB | Co-Sc | 32.945908 | 5.236217 | 16.472954 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"@class": "Structure",
"charge": 0,
"lattice": {
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[
3.2660262608,
0,
0
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[
-1.8783474484,
3.0290395942,
0
],
[
-1.0515270683,
1.6128573027,
3.3302501521
... | -12.332935 | [
[
0.73767836,
0.24030184,
-0.08643137
],
[
-0.73767836,
-0.24030184,
0.08643137
]
] | [
88.5692863,
-41.89910641,
201.30835826,
-90.17996783,
-70.41495232,
95.25670242
] | matpes-20240214_2212_49 | 0 | PBE | null | -4.26856 | [
0.7806309748,
0.7806309748
] | [
9.853604,
10.146396
] | [
-0.000844,
0.00241
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 63,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.075793,
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] | {
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],
"bond_order_sums": [
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],
"spin_moments": [
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],
"dipoles": [
[
0.000829,
-0.006271,
-0.000046
],
[
-0.017017,
-0.0085,
-0.003212
]
],
"rsquared_... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:55.818998+00:00",
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} | 3 | [
"Co",
"La",
"Te"
] | 3 | {
"La": 1,
"Co": 1,
"Te": 1
} | {
"La": 1,
"Co": 1,
"Te": 1
} | LaCoTe | ABC | Co-La-Te | 69.987811 | 7.721396 | 23.32927 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.3108690958,
0,
0
],
[
-0.1706375931,
4.3097218086,
0
],
[
0.2450325455,
-2.1620815248,
3.7671102914
... | -17.04782 | [
[
0.08530081,
0.00780715,
-0.04213943
],
[
1.20888409,
-0.13825484,
-0.37285262
],
[
-1.2941849,
0.13044769,
0.41499205
]
] | [
25.87576126,
-4.10755717,
11.68703987,
-12.95330267,
-16.48731628,
21.76262248
] | matpes-20240214_961695_7 | 0 | PBE | null | -4.698806 | [
0.09546157,
1.2726092173,
1.3653386235
] | [
9.726945,
9.469047,
6.804008
] | [
-0.001976,
0.002137,
-0.00047
] | {
"original_mp_id": "mp-961695",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 196,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.277852,
-0.055408,
-0.222444
] | {
"partial_charges": [
1.016604,
-0.565529,
-0.451075
],
"bond_order_sums": [
3.30224,
3.774776,
4.220128
],
"spin_moments": [
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0.002566,
-0.000223
],
"dipoles": [
[
-0.023847,
0.007953,
0.003326
],
[
0.238943,
-0.0258... |
{
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"build_date": "2025-03-20 14:40:05.654078+00:00",
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} | 3 | [
"As",
"Co",
"Zr"
] | 3 | {
"Zr": 1,
"Co": 1,
"As": 1
} | {
"Zr": 1,
"Co": 1,
"As": 1
} | ZrCoAs | ABC | As-Co-Zr | 54.176939 | 6.898731 | 18.05898 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
4.0971202892,
0,
0
],
[
-0.1813467135,
3.2567295465,
0
],
[
-1.1006901321,
-1.8685649224,
4.0602619285
... | -20.739513 | [
[
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-0.34358073,
0.31559033
],
[
-0.19568108,
0.93765423,
-0.06264922
],
[
0.22947009,
-0.59407351,
-0.25294111
]
] | [
-18.72284302,
16.97410692,
-0.63549379,
45.20123379,
-15.01284972,
-49.16605705
] | matpes-20240214_961689_24 | 0 | PBE | null | -5.044858 | [
0.4677463753,
0.9599017996,
0.6852437979
] | [
10.746399,
9.440561,
5.81304
] | [
-0.000268,
0.00283,
-0.000101
] | {
"original_mp_id": "mp-961689",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 271,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.486729,
0.021038,
-0.507767
] | {
"partial_charges": [
0.800833,
-0.315664,
-0.485169
],
"bond_order_sums": [
3.85071,
3.880932,
4.307002
],
"spin_moments": [
-0.000376,
0.002913,
-0.000074
],
"dipoles": [
[
-0.01766,
0.007253,
-0.016809
],
[
0.05081,
0.023818... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:31.084869+00:00",
"license": null
} | 4 | [
"In",
"Li",
"Y"
] | 3 | {
"Li": 1,
"Y": 1,
"In": 2
} | {
"Li": 1,
"Y": 1,
"In": 2
} | LiYIn2 | ABC2 | In-Li-Y | 1,211.657443 | 0.446064 | 302.914361 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
6.1715889272,
0,
0
],
[
-2.5240209335,
15.876575436,
0
],
[
0.0086450977,
1.9171241592,
12.3659086009
... | -8.877282 | [
[
-0.11334811,
-0.0442676,
0.47503102
],
[
-0.04178417,
-0.22924166,
-0.13495691
],
[
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0.48582547,
-0.32102462
],
[
0.42306421,
-0.21231621,
-0.01904949
]
] | [
-2.0601546,
0.63021913,
-1.95620344,
0.07125364,
0.40511406,
-0.23468094
] | matpes-20240214_1096087_2 | 0 | PBE | null | -1.482422 | [
0.4903691308,
0.269278709,
0.6409919758,
0.4737345057
] | null | null | {
"original_mp_id": "mp-1096087",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:46.621150+00:00",
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} | 4 | [
"Mn",
"N",
"Zr"
] | 3 | {
"Zr": 1,
"Mn": 1,
"N": 2
} | {
"Zr": 1,
"Mn": 1,
"N": 2
} | ZrMnN2 | ABC2 | Mn-N-Zr | 46.604143 | 6.205996 | 11.651036 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7106063518,
0,
0
],
[
-1.4787363493,
3.3144547642,
0
],
[
-0.7332998101,
1.5147817652,
3.7893746657
... | -35.804644 | [
[
0.02319262,
-1.21449457,
1.26531448
],
[
1.30912164,
0.40721622,
-0.15609264
],
[
-0.86597249,
0.76951722,
-1.49267408
],
[
-0.46634177,
0.03776113,
0.38345224
]
] | [
146.70182515,
26.33758957,
246.23542915,
-144.23935007,
70.0729579,
137.71736697
] | matpes-20240214_1245560_5 | 0 | PBE | null | -5.542544 | [
1.7540113145,
1.3798512349,
1.8894816788,
0.6049265821
] | [
10.002829,
12.056768,
6.419438,
6.520965
] | [
-0.023894,
2.547727,
0.091947,
0.036119
] | {
"original_mp_id": "mp-1245560",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 327,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.420551,
0.545263,
-0.965908,
-0.999906
] | {
"partial_charges": [
1.6772,
0.502528,
-1.059653,
-1.120075
],
"bond_order_sums": [
3.667972,
3.953863,
3.360538,
3.130997
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"spin_moments": [
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2.577171,
0.07476,
0.024651
],
"dipoles": [
[
-0.062953,
-0.026814,
-0.028661
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:42:27.595697+00:00",
"license": null
} | 18 | [
"F",
"Hf",
"K"
] | 3 | {
"K": 4,
"Hf": 2,
"F": 12
} | {
"K": 2,
"Hf": 1,
"F": 6
} | K2HfF6 | AB2C6 | F-Hf-K | 252.520712 | 4.875035 | 14.028928 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
6.52266031,
0,
0.08427551
],
[
3.26133066,
5.66770559,
0.04213825
],
[
0.02140019,
0,
6.83097254
... | -107.556444 | [
[
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],
[
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],
[
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[
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0.01126821
],
[
1e-8,
0.05972438,
1e-8
],
[
-1e-8,
-0.05972438,
-1e-8
... | [
41.86999751,
42.11487906,
40.00783569,
0.00000368,
0.85987767,
0.00000375
] | mp-14128 | 6.5986 | PBE | -3.419242 | -5.255676 | [
0.0216956117,
0.0216956117,
0.0216956117,
0.0216956117,
0.05972438,
0.05972438,
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0.240701802,
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0.2309157284,
0.2309157392,
0.240701802,
0.2407017874
] | [
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7.25558,
7.25558,
7.740772,
7.741784,
7.740661,
7.741823,
7.766129,
7.763477,
7.753991,
7.753379,
7.753854,
7.753516,
7.763411,
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] | [
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0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0.000001,
0.000001
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
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} | [
0.85367,
0.85367,
0.85367,
0.853674,
1.358429,
1.35843,
-0.409803,
-0.409803,
-0.409803,
-0.409803,
-0.587386,
-0.587383,
-0.535701,
-0.535694,
-0.535702,
-0.535695,
-0.587383,
-0.587386
] | {
"partial_charges": [
0.894674,
0.894678,
0.894677,
0.894679,
2.202055,
2.202057,
-0.608933,
-0.608932,
-0.608933,
-0.608932,
-0.701475,
-0.701487,
-0.685293,
-0.68529,
-0.685293,
-0.68529,
-0.701487,
-0.701475
],
"bond_order_sums": [
0.... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:24.589709+00:00",
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} | 4 | [
"La",
"Os",
"Rh"
] | 3 | {
"La": 1,
"Os": 2,
"Rh": 1
} | {
"La": 1,
"Os": 2,
"Rh": 1
} | LaOs2Rh | ABC2 | La-Os-Rh | 79.196513 | 13.047358 | 19.799128 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.1969089559,
0,
0
],
[
-1.9258594956,
2.4494441141,
0
],
[
0.1887690677,
0.1433431606,
6.2214758287
... | -33.115002 | [
[
-0.52706755,
-0.36966176,
-0.1187459
],
[
0.49435292,
-0.24480489,
0.0560696
],
[
0.31376318,
0.18102777,
0.15587073
],
[
-0.28104855,
0.43343888,
-0.09319443
]
] | [
-17.59671985,
-14.83947544,
-14.56887403,
-28.16884989,
6.48033458,
38.90731194
] | matpes-20240214_631522_0 | 0 | PBE | null | -6.32032 | [
0.6546377684,
0.5544889933,
0.3943527242,
0.5249216627
] | [
9.815073,
14.276989,
14.288105,
15.619833
] | [
0.000016,
0.00013,
0.000122,
-0.000007
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 105,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.042319,
-0.000287,
-0.014156,
-0.027876
] | {
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0.80107,
-0.20095,
-0.188531,
-0.411589
],
"bond_order_sums": [
3.701666,
5.57728,
5.449885,
4.182408
],
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0.000044,
0.000042,
-0.000393
],
"dipoles": [
[
-0.014928,
-0.015967,
0.071181
... |
{
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"build_date": "2025-03-20 14:42:12.871867+00:00",
"license": null
} | 9 | [
"Cr",
"Mg",
"O"
] | 3 | {
"Mg": 1,
"Cr": 2,
"O": 6
} | {
"Mg": 1,
"Cr": 2,
"O": 6
} | MgCr2O6 | AB2C6 | Cr-Mg-O | 153.067463 | 2.43323 | 17.007496 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
5.382995,
-0.216308,
0
],
[
-2.901101,
5.304042,
0
],
[
0,
0,
5.481554
]
],
"pbc": [
... | -67.264555 | [
[
-0.06750848,
-0.02875074,
0
],
[
-0.17459933,
0.28005221,
0
],
[
-0.02323226,
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0
],
[
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0
],
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6.20267914,
0,
0,
0
] | mp-865616 | 0 | PBE | -0.456557 | -3.792004 | [
0,
0,
0,
0
] | [
22.768961,
22.768961,
11.733792,
10.728287
] | [
0.000471,
0.000471,
-0.000032,
0.000027
] | {
"original_mp_id": "mp-865616",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.060857,
0.060866,
0.092782,
-0.214505
] | {
"partial_charges": [
1.056506,
1.056517,
-0.569911,
-1.543112
],
"bond_order_sums": [
2.731305,
2.731302,
2.881574,
3.945253
],
"spin_moments": [
0.000457,
0.000457,
-0.000032,
0.000056
],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.328731+00:00",
"license": null
} | 4 | [
"Au",
"Ba",
"O"
] | 3 | {
"Ba": 1,
"Au": 1,
"O": 2
} | {
"Ba": 1,
"Au": 1,
"O": 2
} | BaAuO2 | ABC2 | Au-Ba-O | 70.970733 | 8.570333 | 17.742683 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.34064,
0,
0
],
[
0,
4.34064,
0
],
[
0,
0,
3.766793
]
],
"pbc": [
true,
true... | -21.987714 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-18.5615818,
-18.5615818,
-14.58189276,
0,
0,
0
] | matpes-20240214_1147676_0 | 0 | PBE | null | -4.337331 | [
0,
0,
0,
0
] | [
8.463062,
10.322643,
7.107148,
7.107148
] | [
-0.000178,
0.015294,
0.006136,
0.006136
] | {
"original_mp_id": "mp-1147676",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.611934,
0.659521,
-0.635728,
-0.635728
] | {
"partial_charges": [
1.327126,
0.581499,
-0.954312,
-0.954312
],
"bond_order_sums": [
1.92779,
3.228832,
2.119981,
2.119981
],
"spin_moments": [
-0.000211,
0.020985,
0.003307,
0.003307
],
"dipoles": [
[
0,
0,
0.000021
],
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:25.359453+00:00",
"license": null
} | 2 | [
"B",
"Pu"
] | 2 | {
"Pu": 1,
"B": 1
} | {
"Pu": 1,
"B": 1
} | PuB | AB | B-Pu | 26.67913 | 15.859723 | 13.339565 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.305672328,
0,
0
],
[
0.4070480017,
3.544609978,
0
],
[
0.1123885199,
-0.584876798,
3.2644169265
... | -19.594524 | [
[
-0.19674921,
0.31865611,
0.43144554
],
[
0.19674921,
-0.31865611,
-0.43144554
]
] | [
56.17732323,
-19.56787621,
55.31112094,
114.6851351,
-111.72555252,
-124.40773238
] | matpes-20240214_2765_56 | 0 | PBE | null | -4.455453 | [
0.5713118431,
0.5713118431
] | null | null | {
"original_mp_id": "mp-2765",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 420,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:33.774323+00:00",
"license": null
} | 4 | [
"Cu",
"Ho",
"O"
] | 3 | {
"Ho": 1,
"Cu": 1,
"O": 2
} | {
"Ho": 1,
"Cu": 1,
"O": 2
} | HoCuO2 | ABC2 | Cu-Ho-O | 54.615733 | 7.919497 | 13.653933 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.574777405,
0,
0
],
[
-2.3032115568,
2.7161894194,
0
],
[
0.1205479111,
0.2382547268,
3.6068674604
... | -28.027542 | [
[
0.11911063,
0.32419946,
0.64788188
],
[
0.16258125,
0.17394421,
-0.0971733
],
[
0.51151538,
-0.02514455,
-0.2732892
],
[
-0.79320727,
-0.47299911,
-0.27741938
]
] | [
14.60230014,
7.98079797,
-56.57297432,
-11.21289184,
-17.51493554,
29.30351274
] | matpes-20240214_754472_12 | 0.2291 | PBE | null | -5.098789 | [
0.7341958611,
0.257161236,
0.5804887761,
0.9642963464
] | [
19.090805,
16.361012,
7.227589,
7.320594
] | [
3.773123,
0.122197,
0.067554,
0.03714
] | {
"original_mp_id": "mp-754472",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 40,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.028076,
0.503928,
-0.812741,
-0.719263
] | {
"partial_charges": [
1.731604,
0.539103,
-1.094887,
-1.17582
],
"bond_order_sums": [
2.573176,
2.624579,
2.633987,
2.089543
],
"spin_moments": [
3.893055,
0.061844,
0.028921,
0.016193
],
"dipoles": [
[
0.01513,
0.079769,
0.023461
... |
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